3-methoxy-N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 435817
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)N2CC(OC)CCC2)ccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)Nc1cccc(c1)N1C(=O)CN(C1=O)C
• InChI: InChI=1S/C17H22N4O4/c1-19-11-15(22)21(17(19)24)13-6-3-5-12(9-13)18-16(23)20-8-4-7-14(10-20)25-2/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,18,23)
• InChIKey: WYNCRGCXZDVJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-methoxy-N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]piperidine-1-carboxamide
• 别名: 3-methoxy-N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.719808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42519608
• LogD (pH = 7.4): 0.42519408
• Log P: 0.4251961
• 摩尔折射率: 92.2049 cm^3
• 极化性: 34.627346 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.32
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3